(1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate

C21H20N4O2S — CID 158285246

IUPAC(1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESCc1ccccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nnn3C)s1
InChIInChI=1S/C21H20N4O2S/c1-13-6-4-5-7-16(13)21-22-14(2)19(28-21)11-20(26)27-12-15-8-9-18-17(10-15)23-24-25(18)3/h4-10H,11-12H2,1-3H3
InChIKeyGKRWEYDHYBAHPN-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.99
Rot. Bonds5

About (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate

(1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate (PubChem CID 158285246) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name(1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate
PubChem CID158285246
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESCc1ccccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nnn3C)s1
InChIInChI=1S/C21H20N4O2S/c1-13-6-4-5-7-16(13)21-22-14(2)19(28-21)11-20(26)27-12-15-8-9-18-17(10-15)23-24-25(18)3/h4-10H,11-12H2,1-3H3
InChIKeyGKRWEYDHYBAHPN-UHFFFAOYSA-N
XLogP3.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate (CID 158285246) is (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate is Cc1ccccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nnn3C)s1.
What is the InChIKey of (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is GKRWEYDHYBAHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-6-4-5-7-16(13)21-22-14(2)19(28-21)11-20(26)27-12-15-8-9-18-17(10-15)23-24-25(18)3/h4-10H,11-12H2,1-3H3.
What are the key properties of (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate?
(1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 392.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 158285246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).